DPDiser is a Python package used to generate HPC (High-Performance Computing) scheduler systems (Slurm/PBS/LSF/Bohrium) jobs input scripts, submit them to HPC systems, and poke until they finish.

DPDiser will monitor (poke) until these jobs finish and download the results files (if these jobs are running on remote systems connected by SSH).

For more information, check the documentation.

DPDiser can be installed by pip:

pip install dpdiser

To add Bohrium support, execute

pip install dpdiser[bohrium]

See Getting Started for usage.

DPDiser is maintained by Deep Modeling's developers and welcomes other people. See Contributing Guide to become a contributor! 🤓

DPDiser is derived from the DP-GEN package. To mention DPDiser in a scholarly publication, please read Section 3.3 in the DP-GEN paper.